ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate

C26H30N4O5S3 — CID 110830354

About ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 110830354) has the molecular formula C26H30N4O5S3 and a molecular weight of 574.75 g/mol. Its IUPAC name is ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
• PubChem CID: 110830354
• Molecular Formula: C26H30N4O5S3
• Molecular Weight: 574.75 g/mol
• Exact Mass: 574.14
• IUPAC Name: ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNc3nnc(SCc4cccc(C)c4)s3)c2)CC1
• InChI: InChI=1S/C26H30N4O5S3/c1-3-35-24(32)20-10-12-30(13-11-20)38(33,34)22-9-5-8-21(15-22)23(31)16-27-25-28-29-26(37-25)36-17-19-7-4-6-18(2)14-19/h4-9,14-15,20H,3,10-13,16-17H2,1-2H3,(H,27,28)
• InChIKey: MDHYYLORASOQHR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 118.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.75
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 110830354) is ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNc3nnc(SCc4cccc(C)c4)s3)c2)CC1.

What is the InChIKey of ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?

The InChIKey is MDHYYLORASOQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S3/c1-3-35-24(32)20-10-12-30(13-11-20)38(33,34)22-9-5-8-21(15-22)23(31)16-27-25-28-29-26(37-25)36-17-19-7-4-6-18(2)14-19/h4-9,14-15,20H,3,10-13,16-17H2,1-2H3,(H,27,28).

What are the key properties of ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?

ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 574.75 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[2-[[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 110830354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).